# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrIdK2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 9.043634103e+06 9.043634103e+06 1.40 7.091099742e+06 7.091099742e+06 1.42 5.580365810e+06 5.580365810e+06 1.44 4.407028916e+06 4.407028916e+06 1.46 3.492374315e+06 3.492374315e+06 1.48 2.776810346e+06 2.776810346e+06 1.50 2.215045855e+06 2.215045855e+06 1.52 1.772524192e+06 1.772524192e+06 1.54 1.422779810e+06 1.422779810e+06 1.56 1.145470330e+06 1.145470330e+06 1.58 9.249030113e+05 9.249030113e+05 1.60 7.489303878e+05 7.489303878e+05 1.62 6.081175001e+05 6.081175001e+05 1.64 4.951116226e+05 4.951116226e+05 1.66 4.041643148e+05 4.041643148e+05 1.68 3.307675032e+05 3.307675032e+05 1.70 2.713745699e+05 2.713745699e+05 1.72 2.231871849e+05 2.231871849e+05 1.74 1.839908004e+05 1.839908004e+05 1.76 1.520279671e+05 1.520279671e+05 1.78 1.259000062e+05 1.259000062e+05 1.80 1.044908695e+05 1.044908695e+05 1.82 8.690740676e+04 8.690740676e+04 1.84 7.243316140e+04 7.243316140e+04 1.86 6.049185205e+04 6.049185205e+04 1.88 5.061887329e+04 5.061887329e+04 1.90 4.243871991e+04 4.243871991e+04 1.92 3.564714503e+04 3.564714503e+04 1.94 2.999703980e+04 2.999703980e+04 1.96 2.528728541e+04 2.528728541e+04 1.98 2.135382543e+04 2.135382543e+04 2.00 1.806253557e+04 1.806253557e+04 2.02 1.530355849e+04 1.530355849e+04 2.04 1.298665170e+04 1.298665170e+04 2.06 1.103755753e+04 1.103755753e+04 2.08 9.395089879e+03 9.395089879e+03 2.10 8.008705589e+03 8.008705589e+03 2.12 6.836574328e+03 6.836574328e+03 2.14 5.844013738e+03 5.844013738e+03 2.16 5.002224308e+03 5.002224308e+03 2.18 4.287238293e+03 4.287238293e+03 2.20 3.679035784e+03 3.679035784e+03 2.22 3.160925051e+03 3.160925051e+03 2.24 2.718942552e+03 2.718942552e+03 2.26 2.341386581e+03 2.341386581e+03 2.28 2.018436619e+03 2.018436619e+03 2.30 1.741837117e+03 1.741837117e+03 2.32 1.504639152e+03 1.504639152e+03 2.34 1.300979793e+03 1.300979793e+03 2.36 1.125905898e+03 1.125905898e+03 2.38 9.752300911e+02 9.752300911e+02 2.40 8.454029960e+02 8.454029960e+02 2.42 7.334165271e+02 7.334165271e+02 2.44 6.367155067e+02 6.367155067e+02 2.46 5.531272119e+02 5.531272119e+02 2.48 4.808012270e+02 4.808012270e+02 2.50 4.181593233e+02 4.181593233e+02 2.52 3.638541307e+02 3.638541307e+02 2.54 3.167352790e+02 3.167352790e+02 2.56 2.758146305e+02 2.758146305e+02 2.58 2.402471977e+02 2.402471977e+02 2.60 2.093077710e+02 2.093077710e+02 2.62 1.823768731e+02 1.823768731e+02 2.64 1.589164547e+02 1.589164547e+02 2.66 1.384640671e+02 1.384640671e+02 2.68 1.206224124e+02 1.206224124e+02 2.70 1.050487740e+02 1.050487740e+02 2.72 9.144712992e+01 9.144712992e+01 2.74 7.956137192e+01 7.956137192e+01 2.76 6.916975540e+01 6.916975540e+01 2.78 6.008071904e+01 6.008071904e+01 2.80 5.212914324e+01 5.212914324e+01 2.82 4.517030858e+01 4.517030858e+01 2.84 3.907771725e+01 3.907771725e+01 2.86 3.374232816e+01 3.374232816e+01 2.88 2.906932766e+01 2.906932766e+01 2.90 2.497600244e+01 2.497600244e+01 2.92 2.139032649e+01 2.139032649e+01 2.94 1.824947933e+01 1.824947933e+01 2.96 1.549862278e+01 1.549862278e+01 2.98 1.309051534e+01 1.309051534e+01 3.00 1.098273417e+01 1.098273417e+01 3.02 9.138372837e+00 9.138372837e+00 3.04 7.525388891e+00 7.525388891e+00 3.06 6.115702845e+00 6.115702845e+00 3.08 4.884757878e+00 4.884757878e+00 3.10 3.811022751e+00 3.811022751e+00 3.12 2.875511411e+00 2.875511411e+00 3.14 2.061617616e+00 2.061617616e+00 3.16 1.354757289e+00 1.354757289e+00 3.18 7.421425509e-01 7.421425509e-01 3.20 2.126900444e-01 2.126900444e-01 3.22 -2.438046884e-01 -2.438046884e-01 3.24 -6.360007168e-01 -6.360007168e-01 3.26 -9.715769468e-01 -9.715769468e-01 3.28 -1.257298861e+00 -1.257298861e+00 3.30 -1.499130924e+00 -1.499130924e+00 3.32 -1.702334885e+00 -1.702334885e+00 3.34 -1.871555748e+00 -1.871555748e+00 3.36 -2.010896965e+00 -2.010896965e+00 3.38 -2.123978126e+00 -2.123978126e+00 3.40 -2.214018048e+00 -2.214018048e+00 3.42 -2.283856418e+00 -2.283856418e+00 3.44 -2.336011002e+00 -2.336011002e+00 3.46 -2.372713917e+00 -2.372713917e+00 3.48 -2.395944010e+00 -2.395944010e+00 3.50 -2.407457311e+00 -2.407457311e+00 3.52 -2.408814808e+00 -2.408814808e+00 3.54 -2.401439267e+00 -2.401439267e+00 3.56 -2.386512799e+00 -2.386512799e+00 3.58 -2.365178986e+00 -2.365178986e+00 3.60 -2.338330648e+00 -2.338330648e+00 3.62 -2.306835136e+00 -2.306835136e+00 3.64 -2.271467848e+00 -2.271467848e+00 3.66 -2.232904070e+00 -2.232904070e+00 3.68 -2.191739275e+00 -2.191739275e+00 3.70 -2.148503247e+00 -2.148503247e+00 3.72 -2.103662179e+00 -2.103662179e+00 3.74 -2.057625231e+00 -2.057625231e+00 3.76 -2.010750373e+00 -2.010750373e+00 3.78 -1.963349614e+00 -1.963349614e+00 3.80 -1.915663070e+00 -1.915663070e+00 3.82 -1.867945066e+00 -1.867945066e+00 3.84 -1.820413792e+00 -1.820413792e+00 3.86 -1.773238591e+00 -1.773238591e+00 3.88 -1.726562208e+00 -1.726562208e+00 3.90 -1.680503602e+00 -1.680503602e+00 3.92 -1.635160496e+00 -1.635160496e+00 3.94 -1.590611442e+00 -1.590611442e+00 3.96 -1.546918057e+00 -1.546918057e+00 3.98 -1.504124050e+00 -1.504124050e+00 4.00 -1.462268044e+00 -1.462268044e+00 4.02 -1.421373941e+00 -1.421373941e+00 4.04 -1.381454704e+00 -1.381454704e+00 4.06 -1.342514855e+00 -1.342514855e+00 4.08 -1.304551734e+00 -1.304551734e+00 4.10 -1.267556636e+00 -1.267556636e+00 4.12 -1.231515847e+00 -1.231515847e+00 4.14 -1.196411570e+00 -1.196411570e+00 4.16 -1.162222757e+00 -1.162222757e+00 4.18 -1.128925840e+00 -1.128925840e+00 4.20 -1.096495386e+00 -1.096495386e+00 4.22 -1.064984219e+00 -1.064984219e+00 4.24 -1.034292707e+00 -1.034292707e+00 4.26 -1.004365845e+00 -1.004365845e+00 4.28 -9.751790434e-01 -9.751790434e-01 4.30 -9.467074282e-01 -9.467074282e-01 4.32 -9.189396234e-01 -9.189396234e-01 4.34 -8.919349576e-01 -8.919349576e-01 4.36 -8.655497712e-01 -8.655497712e-01 4.38 -8.397639849e-01 -8.397639849e-01 4.40 -8.145577986e-01 -8.145577986e-01 4.42 -7.899118232e-01 -7.899118232e-01 4.44 -7.658071976e-01 -7.658071976e-01 4.46 -7.422256827e-01 -7.422256827e-01 4.48 -7.191497364e-01 -7.191497364e-01 4.50 -6.966492782e-01 -6.966492782e-01 4.52 -6.746334749e-01 -6.746334749e-01 4.54 -6.530535726e-01 -6.530535726e-01 4.56 -6.318990934e-01 -6.318990934e-01 4.58 -6.111598966e-01 -6.111598966e-01 4.60 -5.908262612e-01 -5.908262612e-01 4.62 -5.708889615e-01 -5.708889615e-01 4.64 -5.513393344e-01 -5.513393344e-01 4.66 -5.321644236e-01 -5.321644236e-01 4.68 -5.133592736e-01 -5.133592736e-01 4.70 -4.949209273e-01 -4.949209273e-01 4.72 -4.768433320e-01 -4.768433320e-01 4.74 -4.591212217e-01 -4.591212217e-01 4.76 -4.417493872e-01 -4.417493872e-01 4.78 -4.247237921e-01 -4.247237921e-01 4.80 -4.080428909e-01 -4.080428909e-01 4.82 -3.917045572e-01 -3.917045572e-01 4.84 -3.757069379e-01 -3.757069379e-01 4.86 -3.600499590e-01 -3.600499590e-01 4.88 -3.447336443e-01 -3.447336443e-01 4.90 -3.297586377e-01 -3.297586377e-01 4.92 -3.151261425e-01 -3.151261425e-01 4.94 -3.008378540e-01 -3.008378540e-01 4.96 -2.868957129e-01 -2.868957129e-01 4.98 -2.733013135e-01 -2.733013135e-01 5.00 -2.600567527e-01 -2.600567527e-01 5.02 -2.471669672e-01 -2.471669672e-01 5.04 -2.346348654e-01 -2.346348654e-01 5.06 -2.224633494e-01 -2.224633494e-01 5.08 -2.106552256e-01 -2.106552256e-01 5.10 -1.992131165e-01 -1.992131165e-01 5.12 -1.881393748e-01 -1.881393748e-01 5.14 -1.774360025e-01 -1.774360025e-01 5.16 -1.671045733e-01 -1.671045733e-01 5.18 -1.571461624e-01 -1.571461624e-01 5.20 -1.475612822e-01 -1.475612822e-01 5.22 -1.383498258e-01 -1.383498258e-01 5.24 -1.295110189e-01 -1.295110189e-01 5.26 -1.210433802e-01 -1.210433802e-01 5.28 -1.129446913e-01 -1.129446913e-01 5.30 -1.052119754e-01 -1.052119754e-01 5.32 -9.784148637e-02 -9.784148637e-02 5.34 -9.082870614e-02 -9.082870614e-02 5.36 -8.416835225e-02 -8.416835225e-02 5.38 -7.785439373e-02 -7.785439373e-02 5.40 -7.188007554e-02 -7.188007554e-02 5.42 -6.623795085e-02 -6.623795085e-02 5.44 -6.091992052e-02 -6.091992052e-02 5.46 -5.591727891e-02 -5.591727891e-02 5.48 -5.122076530e-02 -5.122076530e-02 5.50 -4.682062007e-02 -4.682062007e-02 5.52 -4.270664454e-02 -4.270664454e-02 5.54 -3.886826381e-02 -3.886826381e-02 5.56 -3.529459143e-02 -3.529459143e-02 5.58 -3.197449515e-02 -3.197449515e-02 5.60 -2.889666281e-02 -2.889666281e-02 5.62 -2.604966752e-02 -2.604966752e-02 5.64 -2.342203138e-02 -2.342203138e-02 5.66 -2.100228703e-02 -2.100228703e-02 5.68 -1.877903639e-02 -1.877903639e-02 5.70 -1.674101414e-02 -1.674101414e-02 5.72 -1.488416837e-02 -1.488416837e-02 5.74 -1.319060897e-02 -1.319060897e-02 5.76 -1.164852958e-02 -1.164852958e-02 5.78 -1.024777347e-02 -1.024777347e-02 5.80 -8.978504988e-03 -8.978504988e-03 5.82 -7.831239535e-03 -7.831239535e-03 5.84 -6.796868440e-03 -6.796868440e-03 5.86 -5.866678987e-03 -5.866678987e-03 5.88 -5.032369675e-03 -5.032369675e-03 5.90 -4.286060958e-03 -4.286060958e-03 5.92 -3.620301716e-03 -3.620301716e-03 5.94 -3.028071749e-03 -3.028071749e-03 5.96 -2.502780633e-03 -2.502780633e-03 5.98 -2.038263263e-03 -2.038263263e-03 6.00 -1.628772451e-03 -1.628772451e-03